REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f72_1_B DATA FIRST_RESID 10 DATA SEQUENCE FGYDEEKVNR IQGDLQTVDI SGVSQILKAI ADENRAKITY ALCQDEELCV DATA SEQUENCE CDIANILGVT IANASHHLRT LYKQGVVNFR KEGKLALYSL GGEAIRQIMM DATA SEQUENCE IALAHKKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.823 175.800 0.038 0.000 0.967 10 F CA 0.000 58.015 58.000 0.026 0.000 1.383 10 F CB 0.000 39.009 39.000 0.015 0.000 1.145 11 G N -0.671 107.979 108.800 -0.250 0.000 3.198 11 G HA2 0.424 4.384 3.960 -0.000 0.000 0.166 11 G HA3 0.424 4.384 3.960 -0.000 0.000 0.166 11 G C -2.126 172.879 174.900 0.175 0.000 1.134 11 G CA -0.029 44.976 45.100 -0.158 0.000 0.941 11 G HN 0.431 nan 8.290 nan 0.000 0.639 12 Y N 1.119 121.453 120.300 0.058 0.000 2.331 12 Y HA 0.451 5.001 4.550 0.000 0.000 0.326 12 Y C -0.534 175.414 175.900 0.079 0.000 1.020 12 Y CA -0.794 57.345 58.100 0.066 0.000 1.136 12 Y CB 1.448 39.925 38.460 0.027 0.000 1.157 12 Y HN 0.555 nan 8.280 nan 0.000 0.444 13 D N 3.878 123.976 120.400 -0.503 0.000 2.686 13 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 13 D C 0.853 177.081 176.300 -0.119 0.000 1.160 13 D CA 1.183 54.947 54.000 -0.392 0.000 0.645 13 D CB -0.067 40.392 40.800 -0.568 0.000 1.039 13 D HN 0.740 nan 8.370 nan 0.000 0.423 14 E N -0.128 120.072 120.200 0.001 0.000 2.150 14 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 14 E C 1.994 178.601 176.600 0.012 0.000 0.985 14 E CA 1.352 57.796 56.400 0.072 0.000 0.814 14 E CB 0.067 29.899 29.700 0.220 0.000 0.752 14 E HN 0.851 nan 8.360 nan 0.000 0.466 15 E N 0.983 121.162 120.200 -0.035 0.000 2.190 15 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 15 E C 2.093 178.671 176.600 -0.036 0.000 0.978 15 E CA 0.553 56.926 56.400 -0.045 0.000 0.839 15 E CB -0.100 29.559 29.700 -0.067 0.000 0.787 15 E HN 0.026 nan 8.360 nan 0.000 0.473 16 K N 1.427 121.800 120.400 -0.046 0.000 1.984 16 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 16 K C 2.151 178.738 176.600 -0.021 0.000 1.046 16 K CA 1.567 57.830 56.287 -0.039 0.000 0.934 16 K CB -0.210 32.255 32.500 -0.057 0.000 0.717 16 K HN 0.074 nan 8.250 nan 0.000 0.438 17 V N 2.654 122.558 119.914 -0.016 0.000 2.277 17 V HA -0.361 3.759 4.120 -0.000 0.000 0.253 17 V C 2.441 178.544 176.094 0.015 0.000 1.067 17 V CA 2.325 64.633 62.300 0.013 0.000 1.047 17 V CB -0.763 31.084 31.823 0.039 0.000 0.649 17 V HN 0.529 nan 8.190 nan 0.000 0.447 18 N N -0.593 118.113 118.700 0.011 0.000 2.188 18 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 18 N C 2.081 177.592 175.510 0.002 0.000 1.018 18 N CA 1.413 54.470 53.050 0.011 0.000 0.858 18 N CB -0.076 38.414 38.487 0.005 0.000 0.989 18 N HN 0.481 nan 8.380 nan 0.000 0.426 19 R N 1.071 121.567 120.500 -0.006 0.000 2.113 19 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 19 R C 2.384 178.682 176.300 -0.003 0.000 1.129 19 R CA 1.625 57.720 56.100 -0.008 0.000 0.915 19 R CB -0.469 29.823 30.300 -0.013 0.000 0.837 19 R HN 0.146 nan 8.270 nan 0.000 0.430 20 I N 1.077 121.646 120.570 -0.002 0.000 2.236 20 I HA -0.359 3.811 4.170 -0.000 0.000 0.249 20 I C 2.491 178.612 176.117 0.006 0.000 1.102 20 I CA 1.641 62.943 61.300 0.002 0.000 1.365 20 I CB -0.399 37.603 38.000 0.004 0.000 1.051 20 I HN 0.421 nan 8.210 nan 0.000 0.420 21 Q N 0.365 120.170 119.800 0.009 0.000 2.226 21 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 21 Q C 2.360 178.364 176.000 0.007 0.000 0.975 21 Q CA 1.399 57.209 55.803 0.011 0.000 0.866 21 Q CB -0.333 28.414 28.738 0.016 0.000 0.915 21 Q HN 0.699 nan 8.270 nan 0.000 0.440 22 G N 1.135 109.938 108.800 0.004 0.000 2.395 22 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 22 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 22 G C 0.788 175.688 174.900 0.000 0.000 1.177 22 G CA 0.705 45.806 45.100 0.002 0.000 0.794 22 G HN 0.202 nan 8.290 nan 0.000 0.532 23 D N 1.119 121.519 120.400 -0.000 0.000 2.137 23 D HA -0.159 4.481 4.640 -0.000 0.000 0.189 23 D C 2.530 178.830 176.300 0.000 0.000 0.998 23 D CA 0.817 54.817 54.000 -0.001 0.000 0.839 23 D CB -0.806 39.994 40.800 -0.001 0.000 0.962 23 D HN 0.251 nan 8.370 nan 0.000 0.446 24 L N 0.322 121.546 121.223 0.002 0.000 2.197 24 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 24 L C 2.387 179.258 176.870 0.002 0.000 1.095 24 L CA 1.106 55.947 54.840 0.002 0.000 0.764 24 L CB -0.271 41.791 42.059 0.004 0.000 0.897 24 L HN 0.040 nan 8.230 nan 0.000 0.436 25 Q N -0.890 118.911 119.800 0.002 0.000 2.389 25 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 25 Q C 2.116 178.116 176.000 0.000 0.000 0.944 25 Q CA 1.474 57.279 55.803 0.002 0.000 0.908 25 Q CB 0.041 28.781 28.738 0.003 0.000 1.002 25 Q HN 0.620 nan 8.270 nan 0.000 0.493 26 T N -3.349 111.204 114.554 -0.001 0.000 3.129 26 T HA 0.225 4.575 4.350 -0.000 0.000 0.251 26 T C 0.563 175.261 174.700 -0.003 0.000 1.117 26 T CA -0.176 61.923 62.100 -0.002 0.000 1.034 26 T CB 0.352 69.218 68.868 -0.002 0.000 0.968 26 T HN -0.070 nan 8.240 nan 0.000 0.526 27 V N 1.188 121.100 119.914 -0.002 0.000 2.769 27 V HA 0.470 4.590 4.120 -0.000 0.000 0.312 27 V C -1.116 174.976 176.094 -0.003 0.000 1.061 27 V CA -0.981 61.317 62.300 -0.003 0.000 0.931 27 V CB 2.007 33.828 31.823 -0.004 0.000 1.010 27 V HN 0.202 nan 8.190 nan 0.000 0.433 28 D N 5.117 125.514 120.400 -0.005 0.000 2.713 28 D HA 0.151 4.791 4.640 -0.000 0.000 0.229 28 D C 1.273 177.570 176.300 -0.005 0.000 1.136 28 D CA -0.216 53.781 54.000 -0.005 0.000 1.010 28 D CB 0.087 40.883 40.800 -0.007 0.000 1.084 28 D HN 0.417 nan 8.370 nan 0.000 0.495 29 I N 0.268 120.836 120.570 -0.003 0.000 2.226 29 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 29 I C 2.285 178.400 176.117 -0.003 0.000 1.100 29 I CA 0.587 61.885 61.300 -0.003 0.000 1.374 29 I CB -1.453 36.546 38.000 -0.002 0.000 1.057 29 I HN 0.237 nan 8.210 nan 0.000 0.413 30 S N 1.215 116.913 115.700 -0.002 0.000 2.365 30 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 30 S C 2.167 176.765 174.600 -0.003 0.000 1.039 30 S CA 1.810 60.009 58.200 -0.002 0.000 1.033 30 S CB -0.682 62.517 63.200 -0.001 0.000 0.887 30 S HN 0.562 nan 8.310 nan 0.000 0.447 31 G N 0.349 109.146 108.800 -0.005 0.000 2.422 31 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 31 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 31 G C 1.458 176.353 174.900 -0.009 0.000 1.140 31 G CA 0.955 46.050 45.100 -0.008 0.000 0.775 31 G HN 0.473 nan 8.290 nan 0.000 0.545 32 V N 1.130 121.039 119.914 -0.008 0.000 2.295 32 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 32 V C 3.087 179.177 176.094 -0.006 0.000 1.049 32 V CA 2.250 64.546 62.300 -0.008 0.000 1.024 32 V CB -0.424 31.394 31.823 -0.008 0.000 0.648 32 V HN 0.538 nan 8.190 nan 0.000 0.447 33 S N -0.979 114.718 115.700 -0.005 0.000 2.399 33 S HA -0.252 4.218 4.470 -0.000 0.000 0.231 33 S C 2.010 176.609 174.600 -0.002 0.000 1.022 33 S CA 1.461 59.659 58.200 -0.003 0.000 0.983 33 S CB -0.259 62.940 63.200 -0.002 0.000 0.803 33 S HN 0.602 nan 8.310 nan 0.000 0.480 34 Q N 0.227 120.025 119.800 -0.003 0.000 2.119 34 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 34 Q C 2.187 178.185 176.000 -0.003 0.000 0.972 34 Q CA 1.065 56.867 55.803 -0.002 0.000 0.847 34 Q CB -0.314 28.421 28.738 -0.005 0.000 0.903 34 Q HN 0.544 nan 8.270 nan 0.000 0.433 35 I N 0.706 121.273 120.570 -0.006 0.000 2.163 35 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 35 I C 2.437 178.553 176.117 -0.001 0.000 1.081 35 I CA 1.041 62.338 61.300 -0.005 0.000 1.353 35 I CB -1.478 36.517 38.000 -0.008 0.000 1.054 35 I HN 0.149 nan 8.210 nan 0.000 0.407 36 L N 0.291 121.513 121.223 -0.002 0.000 2.131 36 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 36 L C 2.591 179.462 176.870 0.003 0.000 1.092 36 L CA 1.230 56.070 54.840 -0.000 0.000 0.759 36 L CB -0.604 41.453 42.059 -0.004 0.000 0.903 36 L HN 0.298 nan 8.230 nan 0.000 0.435 37 K N 0.364 120.766 120.400 0.003 0.000 2.097 37 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 37 K C 2.142 178.748 176.600 0.010 0.000 1.050 37 K CA 1.194 57.485 56.287 0.007 0.000 0.938 37 K CB 0.039 32.543 32.500 0.008 0.000 0.718 37 K HN 0.270 nan 8.250 nan 0.000 0.442 38 A N 1.337 124.163 122.820 0.009 0.000 1.873 38 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 38 A C 2.063 179.655 177.584 0.013 0.000 1.186 38 A CA 1.273 53.318 52.037 0.012 0.000 0.616 38 A CB -0.466 18.539 19.000 0.008 0.000 0.823 38 A HN 0.279 nan 8.150 nan 0.000 0.442 39 I N -0.306 120.270 120.570 0.010 0.000 2.353 39 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 39 I C 2.820 178.941 176.117 0.005 0.000 1.119 39 I CA 0.871 62.178 61.300 0.011 0.000 1.417 39 I CB -0.218 37.790 38.000 0.014 0.000 1.078 39 I HN 0.343 nan 8.210 nan 0.000 0.421 40 A N -0.178 122.645 122.820 0.005 0.000 2.125 40 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 40 A C 1.191 178.773 177.584 -0.004 0.000 1.156 40 A CA 0.755 52.793 52.037 0.002 0.000 0.671 40 A CB -0.630 18.372 19.000 0.003 0.000 0.794 40 A HN 0.466 nan 8.150 nan 0.000 0.459 41 D N -0.082 120.316 120.400 -0.004 0.000 2.389 41 D HA -0.016 4.624 4.640 -0.000 0.000 0.247 41 D C 0.907 177.181 176.300 -0.042 0.000 1.128 41 D CA 0.193 54.186 54.000 -0.011 0.000 0.884 41 D CB 0.822 41.627 40.800 0.009 0.000 1.194 41 D HN 0.459 nan 8.370 nan 0.000 0.441 42 E N 3.299 123.472 120.200 -0.045 0.000 2.130 42 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 42 E C 1.051 177.594 176.600 -0.096 0.000 0.998 42 E CA 1.343 57.709 56.400 -0.057 0.000 0.806 42 E CB 0.159 29.834 29.700 -0.043 0.000 0.738 42 E HN 0.411 nan 8.360 nan 0.000 0.459 43 N N 0.032 118.631 118.700 -0.168 0.000 2.250 43 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 43 N C 1.602 176.934 175.510 -0.297 0.000 1.017 43 N CA 0.772 53.653 53.050 -0.281 0.000 0.866 43 N CB -0.031 38.137 38.487 -0.532 0.000 0.985 43 N HN 0.152 nan 8.380 nan 0.000 0.429 44 R N 0.225 120.567 120.500 -0.262 0.000 2.090 44 R HA 0.096 4.436 4.340 -0.000 0.000 0.228 44 R C 1.976 178.244 176.300 -0.052 0.000 1.110 44 R CA 1.051 57.070 56.100 -0.136 0.000 0.973 44 R CB -0.196 30.068 30.300 -0.060 0.000 0.869 44 R HN 0.146 nan 8.270 nan 0.000 0.440 45 A N 1.545 124.341 122.820 -0.040 0.000 1.972 45 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 45 A C 1.850 179.455 177.584 0.035 0.000 1.169 45 A CA 1.273 53.312 52.037 0.002 0.000 0.635 45 A CB -0.165 18.830 19.000 -0.009 0.000 0.810 45 A HN 0.196 nan 8.150 nan 0.000 0.446 46 K N -0.592 119.808 120.400 -0.001 0.000 2.057 46 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 46 K C 1.707 178.342 176.600 0.058 0.000 1.050 46 K CA 1.244 57.552 56.287 0.035 0.000 0.935 46 K CB -0.293 32.197 32.500 -0.016 0.000 0.715 46 K HN 0.352 nan 8.250 nan 0.000 0.439 47 I N 1.543 122.112 120.570 -0.003 0.000 2.179 47 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 47 I C 2.223 178.357 176.117 0.028 0.000 1.088 47 I CA 1.610 62.907 61.300 -0.005 0.000 1.357 47 I CB -1.553 36.420 38.000 -0.044 0.000 1.051 47 I HN 0.150 nan 8.210 nan 0.000 0.409 48 T N 0.317 114.895 114.554 0.040 0.000 2.652 48 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 48 T C 1.927 176.663 174.700 0.059 0.000 1.039 48 T CA 1.896 64.026 62.100 0.051 0.000 1.153 48 T CB -0.744 68.156 68.868 0.052 0.000 0.863 48 T HN 0.322 nan 8.240 nan 0.000 0.428 49 Y N 2.070 122.368 120.300 -0.003 0.000 2.165 49 Y HA -0.125 4.425 4.550 0.000 0.000 0.286 49 Y C 2.536 178.439 175.900 0.005 0.000 1.155 49 Y CA 1.084 59.184 58.100 0.001 0.000 1.164 49 Y CB -0.674 37.783 38.460 -0.004 0.000 0.978 49 Y HN 0.195 nan 8.280 nan 0.000 0.513 50 A N -0.093 122.733 122.820 0.011 0.000 2.019 50 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 50 A C 2.076 179.600 177.584 -0.099 0.000 1.164 50 A CA 1.671 53.679 52.037 -0.049 0.000 0.644 50 A CB -1.016 18.005 19.000 0.036 0.000 0.805 50 A HN 0.555 nan 8.150 nan 0.000 0.449 51 L N -1.188 119.997 121.223 -0.063 0.000 2.554 51 L HA -0.063 4.277 4.340 -0.000 0.000 0.226 51 L C 1.763 178.588 176.870 -0.075 0.000 1.137 51 L CA 0.007 54.828 54.840 -0.032 0.000 0.863 51 L CB -0.203 41.871 42.059 0.024 0.000 0.985 51 L HN 0.432 nan 8.230 nan 0.000 0.451 52 C N -0.644 118.556 119.300 -0.168 0.000 2.563 52 C HA 0.012 4.472 4.460 -0.000 0.000 0.268 52 C C 2.519 177.382 174.990 -0.210 0.000 1.365 52 C CA 0.015 58.920 59.018 -0.188 0.000 1.754 52 C CB -0.273 27.308 27.740 -0.265 0.000 1.932 52 C HN 0.531 nan 8.230 nan 0.000 0.536 53 Q N 0.621 120.277 119.800 -0.240 0.000 2.304 53 Q HA 0.178 4.518 4.340 -0.000 0.000 0.204 53 Q C -0.178 175.770 176.000 -0.087 0.000 0.936 53 Q CA 1.077 56.772 55.803 -0.180 0.000 0.878 53 Q CB -0.016 28.605 28.738 -0.195 0.000 0.983 53 Q HN 0.589 nan 8.270 nan 0.000 0.516 54 D N -0.386 119.977 120.400 -0.062 0.000 2.457 54 D HA 0.105 4.745 4.640 -0.000 0.000 0.240 54 D C 0.544 176.837 176.300 -0.011 0.000 1.041 54 D CA -0.329 53.657 54.000 -0.024 0.000 0.861 54 D CB 1.970 42.766 40.800 -0.006 0.000 1.394 54 D HN -0.091 nan 8.370 nan 0.000 0.473 55 E N 1.381 121.581 120.200 -0.001 0.000 2.085 55 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 55 E C -0.336 176.281 176.600 0.028 0.000 0.994 55 E CA 1.549 57.954 56.400 0.009 0.000 0.801 55 E CB 0.279 29.983 29.700 0.007 0.000 0.743 55 E HN 0.466 nan 8.360 nan 0.000 0.453 56 E N -0.838 119.384 120.200 0.036 0.000 2.372 56 E HA 0.476 4.826 4.350 -0.000 0.000 0.279 56 E C -1.346 175.295 176.600 0.068 0.000 0.946 56 E CA -0.623 55.813 56.400 0.061 0.000 0.769 56 E CB 1.816 31.545 29.700 0.049 0.000 1.230 56 E HN 0.054 nan 8.360 nan 0.000 0.442 57 L N 1.274 122.562 121.223 0.108 0.000 2.465 57 L HA 0.509 4.849 4.340 -0.000 0.000 0.257 57 L C -0.267 176.706 176.870 0.171 0.000 0.988 57 L CA -1.013 53.892 54.840 0.108 0.000 0.827 57 L CB 1.873 43.983 42.059 0.085 0.000 1.397 57 L HN 0.792 nan 8.230 nan 0.000 0.410 58 C N -0.425 118.957 119.300 0.136 0.000 2.354 58 C HA 0.500 4.960 4.460 -0.000 0.000 0.381 58 C C 1.751 176.834 174.990 0.154 0.000 1.240 58 C CA -0.356 58.769 59.018 0.180 0.000 2.089 58 C CB 1.299 29.098 27.740 0.098 0.000 2.234 58 C HN 0.758 nan 8.230 nan 0.000 0.544 59 V N 0.819 120.835 119.914 0.170 0.000 2.490 59 V HA -0.142 3.978 4.120 -0.000 0.000 0.250 59 V C 2.216 178.326 176.094 0.026 0.000 1.061 59 V CA 2.733 65.067 62.300 0.058 0.000 1.064 59 V CB -0.884 30.980 31.823 0.069 0.000 0.670 59 V HN 1.089 nan 8.190 nan 0.000 0.461 60 C N 0.294 119.618 119.300 0.039 0.000 2.446 60 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 60 C C 2.366 177.371 174.990 0.025 0.000 1.275 60 C CA 0.994 60.027 59.018 0.026 0.000 1.727 60 C CB -1.189 26.566 27.740 0.026 0.000 2.010 60 C HN 0.655 nan 8.230 nan 0.000 0.486 61 D N 1.008 121.427 120.400 0.033 0.000 2.104 61 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 61 D C 1.860 178.173 176.300 0.022 0.000 0.994 61 D CA 1.330 55.347 54.000 0.029 0.000 0.830 61 D CB -0.408 40.415 40.800 0.038 0.000 0.959 61 D HN 0.441 nan 8.370 nan 0.000 0.452 62 I N 1.292 121.871 120.570 0.016 0.000 2.179 62 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 62 I C 2.530 178.649 176.117 0.005 0.000 1.088 62 I CA 1.216 62.515 61.300 -0.001 0.000 1.357 62 I CB -0.194 37.780 38.000 -0.042 0.000 1.051 62 I HN -0.080 nan 8.210 nan 0.000 0.409 63 A N 0.522 123.347 122.820 0.008 0.000 1.877 63 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 63 A C 2.137 179.731 177.584 0.017 0.000 1.186 63 A CA 2.269 54.316 52.037 0.017 0.000 0.620 63 A CB -0.836 18.173 19.000 0.015 0.000 0.822 63 A HN 0.445 nan 8.150 nan 0.000 0.443 64 N N 0.075 118.784 118.700 0.015 0.000 2.120 64 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 64 N C 1.493 177.012 175.510 0.016 0.000 1.024 64 N CA 1.642 54.701 53.050 0.015 0.000 0.852 64 N CB -0.411 38.085 38.487 0.015 0.000 1.003 64 N HN 0.531 nan 8.380 nan 0.000 0.424 65 I N 0.159 120.739 120.570 0.018 0.000 2.179 65 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 65 I C 1.823 177.949 176.117 0.016 0.000 1.088 65 I CA 0.854 62.166 61.300 0.020 0.000 1.357 65 I CB -0.132 37.883 38.000 0.025 0.000 1.051 65 I HN 0.144 nan 8.210 nan 0.000 0.409 66 L N 0.231 121.461 121.223 0.012 0.000 2.313 66 L HA 0.071 4.411 4.340 -0.000 0.000 0.214 66 L C 1.426 178.303 176.870 0.011 0.000 1.119 66 L CA 0.658 55.502 54.840 0.007 0.000 0.809 66 L CB -0.747 41.314 42.059 0.004 0.000 0.933 66 L HN 0.516 nan 8.230 nan 0.000 0.449 67 G N 1.165 109.974 108.800 0.014 0.000 2.256 67 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.272 67 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.272 67 G C -0.011 174.900 174.900 0.019 0.000 1.076 67 G CA 0.273 45.382 45.100 0.014 0.000 0.882 67 G HN 0.297 nan 8.290 nan 0.000 0.497 68 V N -3.319 116.610 119.914 0.026 0.000 3.155 68 V HA 0.964 5.084 4.120 -0.000 0.000 0.313 68 V C 0.801 176.910 176.094 0.025 0.000 1.162 68 V CA -0.173 62.147 62.300 0.034 0.000 1.048 68 V CB 1.445 33.308 31.823 0.066 0.000 1.092 68 V HN 1.293 nan 8.190 nan 0.000 0.447 69 T N -0.987 113.580 114.554 0.021 0.000 2.926 69 T HA 0.317 4.667 4.350 -0.000 0.000 0.307 69 T C 1.213 175.919 174.700 0.010 0.000 1.059 69 T CA 0.287 62.393 62.100 0.009 0.000 1.122 69 T CB 0.236 69.103 68.868 -0.001 0.000 0.972 69 T HN 0.624 nan 8.240 nan 0.000 0.545 70 I N 1.725 122.297 120.570 0.004 0.000 2.236 70 I HA -0.271 3.899 4.170 -0.000 0.000 0.249 70 I C 2.904 179.017 176.117 -0.008 0.000 1.102 70 I CA 1.903 63.203 61.300 -0.000 0.000 1.365 70 I CB -0.821 37.178 38.000 -0.001 0.000 1.051 70 I HN 0.909 nan 8.210 nan 0.000 0.420 71 A N 0.448 123.260 122.820 -0.014 0.000 1.902 71 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 71 A C 2.100 179.665 177.584 -0.031 0.000 1.181 71 A CA 2.334 54.356 52.037 -0.025 0.000 0.623 71 A CB -1.027 17.951 19.000 -0.038 0.000 0.818 71 A HN 0.578 nan 8.150 nan 0.000 0.443 72 N N -0.430 118.252 118.700 -0.030 0.000 2.216 72 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 72 N C 1.818 177.316 175.510 -0.020 0.000 1.017 72 N CA 0.978 53.998 53.050 -0.050 0.000 0.861 72 N CB -0.227 38.261 38.487 0.002 0.000 0.986 72 N HN 0.379 nan 8.380 nan 0.000 0.428 73 A N -0.232 122.616 122.820 0.046 0.000 1.972 73 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 73 A C 2.276 179.852 177.584 -0.013 0.000 1.169 73 A CA 1.427 53.509 52.037 0.074 0.000 0.635 73 A CB -0.537 18.476 19.000 0.021 0.000 0.810 73 A HN 0.329 nan 8.150 nan 0.000 0.446 74 S N -1.895 113.784 115.700 -0.035 0.000 2.436 74 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 74 S C 1.847 176.424 174.600 -0.038 0.000 1.014 74 S CA 1.207 59.375 58.200 -0.055 0.000 0.950 74 S CB -0.342 62.843 63.200 -0.025 0.000 0.784 74 S HN 0.852 nan 8.310 nan 0.000 0.504 75 H N 0.801 119.779 119.070 -0.153 0.000 2.384 75 H HA 0.076 4.633 4.556 0.001 0.000 0.300 75 H C 1.957 177.183 175.328 -0.171 0.000 1.057 75 H CA 1.553 57.496 56.048 -0.174 0.000 1.370 75 H CB -0.095 29.521 29.762 -0.243 0.000 1.417 75 H HN 0.392 nan 8.280 nan 0.000 0.527 76 H N -0.217 118.824 119.070 -0.048 0.000 2.428 76 H HA -0.044 4.510 4.556 -0.003 0.000 0.296 76 H C 2.309 177.561 175.328 -0.127 0.000 1.062 76 H CA 1.232 57.219 56.048 -0.102 0.000 1.350 76 H CB 0.043 29.775 29.762 -0.050 0.000 1.403 76 H HN 0.355 nan 8.280 nan 0.000 0.533 77 L N 0.185 121.380 121.223 -0.046 0.000 2.109 77 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 77 L C 2.919 179.785 176.870 -0.007 0.000 1.086 77 L CA 0.587 55.340 54.840 -0.145 0.000 0.760 77 L CB -0.205 41.546 42.059 -0.513 0.000 0.910 77 L HN 0.079 nan 8.230 nan 0.000 0.437 78 R N 0.000 120.484 120.500 -0.028 0.000 2.080 78 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 78 R C 2.154 178.491 176.300 0.062 0.000 1.137 78 R CA 2.322 58.447 56.100 0.041 0.000 0.943 78 R CB -0.689 29.590 30.300 -0.034 0.000 0.846 78 R HN 0.292 nan 8.270 nan 0.000 0.431 79 T N 2.034 116.544 114.554 -0.072 0.000 2.684 79 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 79 T C 1.977 176.697 174.700 0.032 0.000 1.036 79 T CA 1.513 63.581 62.100 -0.052 0.000 1.148 79 T CB -0.211 68.594 68.868 -0.105 0.000 0.863 79 T HN 0.195 nan 8.240 nan 0.000 0.436 80 L N -0.513 120.746 121.223 0.059 0.000 2.046 80 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 80 L C 2.394 179.345 176.870 0.135 0.000 1.077 80 L CA 1.569 56.458 54.840 0.082 0.000 0.747 80 L CB -0.575 41.529 42.059 0.076 0.000 0.896 80 L HN 0.287 nan 8.230 nan 0.000 0.432 81 Y N 1.151 121.506 120.300 0.092 0.000 2.200 81 Y HA -0.226 4.323 4.550 -0.001 0.000 0.290 81 Y C 2.455 178.415 175.900 0.101 0.000 1.137 81 Y CA 1.466 59.656 58.100 0.150 0.000 1.163 81 Y CB -0.092 38.528 38.460 0.267 0.000 0.988 81 Y HN -0.014 nan 8.280 nan 0.000 0.518 82 K N -0.294 120.161 120.400 0.091 0.000 2.281 82 K HA -0.186 4.134 4.320 -0.000 0.000 0.203 82 K C 1.452 177.995 176.600 -0.095 0.000 1.046 82 K CA 1.306 57.575 56.287 -0.029 0.000 0.938 82 K CB -0.085 32.448 32.500 0.056 0.000 0.737 82 K HN 0.414 nan 8.250 nan 0.000 0.458 83 Q N -0.741 119.019 119.800 -0.067 0.000 2.280 83 Q HA 0.098 4.438 4.340 -0.000 0.000 0.201 83 Q C 0.961 176.907 176.000 -0.090 0.000 0.890 83 Q CA 0.639 56.404 55.803 -0.063 0.000 0.947 83 Q CB 1.404 30.128 28.738 -0.024 0.000 1.081 83 Q HN 0.529 nan 8.270 nan 0.000 0.502 84 G N 0.184 108.888 108.800 -0.160 0.000 2.176 84 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 84 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 84 G C 0.913 175.784 174.900 -0.048 0.000 0.979 84 G CA 0.475 45.496 45.100 -0.132 0.000 0.641 84 G HN 0.294 nan 8.290 nan 0.000 0.530 85 V N 0.037 119.947 119.914 -0.007 0.000 2.649 85 V HA 0.241 4.361 4.120 -0.000 0.000 0.248 85 V C 1.639 177.779 176.094 0.076 0.000 1.054 85 V CA 1.773 64.091 62.300 0.030 0.000 1.073 85 V CB 0.315 32.157 31.823 0.031 0.000 0.699 85 V HN 1.214 nan 8.190 nan 0.000 0.463 86 V N -2.212 117.788 119.914 0.143 0.000 3.001 86 V HA 0.706 4.826 4.120 -0.000 0.000 0.314 86 V C -0.960 175.340 176.094 0.344 0.000 1.099 86 V CA -0.943 61.507 62.300 0.250 0.000 0.989 86 V CB 2.248 34.270 31.823 0.332 0.000 1.040 86 V HN 0.193 nan 8.190 nan 0.000 0.434 87 N N 1.323 120.224 118.700 0.335 0.000 2.362 87 N HA 0.772 5.512 4.740 -0.000 0.000 0.299 87 N C -0.994 174.708 175.510 0.321 0.000 1.170 87 N CA -0.196 53.042 53.050 0.313 0.000 0.825 87 N CB 2.125 40.678 38.487 0.110 0.000 1.299 87 N HN 0.891 nan 8.380 nan 0.000 0.502 88 F N -1.503 118.442 119.950 -0.007 0.000 2.629 88 F HA 0.704 5.232 4.527 0.001 0.000 0.316 88 F C -0.267 175.436 175.800 -0.162 0.000 1.081 88 F CA -1.451 56.401 58.000 -0.247 0.000 0.954 88 F CB 1.288 39.855 39.000 -0.722 0.000 1.337 88 F HN 0.290 nan 8.300 nan 0.000 0.474 89 R N 1.537 122.007 120.500 -0.051 0.000 2.437 89 R HA 0.589 4.929 4.340 -0.000 0.000 0.310 89 R C -1.077 175.273 176.300 0.084 0.000 0.955 89 R CA -0.948 55.123 56.100 -0.048 0.000 0.851 89 R CB 1.727 31.999 30.300 -0.047 0.000 1.161 89 R HN 0.641 nan 8.270 nan 0.000 0.446 90 K N 1.249 121.716 120.400 0.112 0.000 2.276 90 K HA 0.060 4.380 4.320 -0.000 0.000 0.259 90 K C -0.105 176.510 176.600 0.025 0.000 1.001 90 K CA 0.121 56.458 56.287 0.083 0.000 0.927 90 K CB 0.798 33.346 32.500 0.079 0.000 0.969 90 K HN 0.718 nan 8.250 nan 0.000 0.490 91 E N 1.354 121.560 120.200 0.010 0.000 2.624 91 E HA 0.187 4.537 4.350 -0.000 0.000 0.210 91 E C -0.479 176.123 176.600 0.003 0.000 0.997 91 E CA 0.246 56.649 56.400 0.004 0.000 0.999 91 E CB 0.419 30.121 29.700 0.004 0.000 1.040 91 E HN 0.849 nan 8.360 nan 0.000 0.469 92 G N 1.323 110.125 108.800 0.003 0.000 2.738 92 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.262 92 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.262 92 G C 0.747 175.646 174.900 -0.003 0.000 1.032 92 G CA 0.712 45.812 45.100 0.001 0.000 1.278 92 G HN 0.469 nan 8.290 nan 0.000 0.537 93 K N -3.255 117.141 120.400 -0.007 0.000 3.595 93 K HA 0.111 4.431 4.320 -0.000 0.000 0.284 93 K C 2.186 178.777 176.600 -0.016 0.000 1.150 93 K CA 3.013 59.292 56.287 -0.013 0.000 1.056 93 K CB -2.387 30.109 32.500 -0.008 0.000 1.354 93 K HN 2.528 nan 8.250 nan 0.000 0.448 94 L N 0.314 121.531 121.223 -0.010 0.000 2.295 94 L HA 0.875 5.215 4.340 -0.000 0.000 0.288 94 L C 0.958 177.810 176.870 -0.030 0.000 1.079 94 L CA -0.205 54.630 54.840 -0.009 0.000 0.830 94 L CB -0.051 42.010 42.059 0.003 0.000 1.200 94 L HN 1.588 nan 8.230 nan 0.000 0.438 95 A N 4.357 127.135 122.820 -0.071 0.000 2.302 95 A HA 0.710 5.030 4.320 -0.000 0.000 0.295 95 A C -0.034 177.443 177.584 -0.178 0.000 1.235 95 A CA -0.308 51.607 52.037 -0.203 0.000 0.876 95 A CB 0.027 18.772 19.000 -0.425 0.000 1.133 95 A HN 0.939 nan 8.150 nan 0.000 0.533 96 L N 4.026 125.151 121.223 -0.163 0.000 2.301 96 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 96 L C -1.018 175.800 176.870 -0.088 0.000 1.022 96 L CA -0.496 54.317 54.840 -0.046 0.000 0.854 96 L CB 0.436 42.500 42.059 0.008 0.000 1.226 96 L HN 0.708 nan 8.230 nan 0.000 0.429 97 Y N 1.412 121.778 120.300 0.110 0.000 2.346 97 Y HA 0.361 4.912 4.550 0.002 0.000 0.330 97 Y C 0.980 176.938 175.900 0.097 0.000 1.178 97 Y CA -0.118 58.065 58.100 0.138 0.000 1.331 97 Y CB 1.221 39.743 38.460 0.103 0.000 1.253 97 Y HN 0.573 nan 8.280 nan 0.000 0.529 98 S N 1.663 117.502 115.700 0.232 0.000 2.651 98 S HA 0.631 5.101 4.470 -0.000 0.000 0.279 98 S C -1.010 173.672 174.600 0.137 0.000 1.148 98 S CA -1.221 57.062 58.200 0.139 0.000 0.837 98 S CB 0.962 64.212 63.200 0.084 0.000 1.138 98 S HN 0.578 nan 8.310 nan 0.000 0.478 99 L N 1.157 122.431 121.223 0.084 0.000 2.499 99 L HA 0.243 4.583 4.340 -0.000 0.000 0.281 99 L C 1.825 178.736 176.870 0.068 0.000 1.234 99 L CA 0.331 55.212 54.840 0.069 0.000 0.839 99 L CB 0.196 42.275 42.059 0.033 0.000 1.104 99 L HN 1.128 nan 8.230 nan 0.000 0.500 100 G N 0.927 109.763 108.800 0.060 0.000 2.744 100 G HA2 0.358 4.318 3.960 -0.000 0.000 0.211 100 G HA3 0.358 4.318 3.960 -0.000 0.000 0.211 100 G C 0.500 175.410 174.900 0.017 0.000 1.143 100 G CA 0.695 45.819 45.100 0.040 0.000 0.788 100 G HN 0.906 nan 8.290 nan 0.000 0.534 101 G N -1.299 107.510 108.800 0.016 0.000 2.340 101 G HA2 0.305 4.265 3.960 -0.000 0.000 0.298 101 G HA3 0.305 4.265 3.960 -0.000 0.000 0.298 101 G C 0.034 174.938 174.900 0.006 0.000 1.498 101 G CA -0.390 44.714 45.100 0.006 0.000 0.847 101 G HN -0.143 nan 8.290 nan 0.000 0.594 102 E N 0.227 120.429 120.200 0.003 0.000 2.153 102 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 102 E C 2.753 179.355 176.600 0.003 0.000 0.988 102 E CA 1.492 57.893 56.400 0.002 0.000 0.811 102 E CB -0.332 29.368 29.700 0.000 0.000 0.746 102 E HN 0.710 nan 8.360 nan 0.000 0.466 103 A N 0.528 123.350 122.820 0.002 0.000 2.024 103 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 103 A C 2.229 179.817 177.584 0.006 0.000 1.164 103 A CA 1.162 53.200 52.037 0.003 0.000 0.643 103 A CB -0.472 18.527 19.000 -0.001 0.000 0.806 103 A HN 0.206 nan 8.150 nan 0.000 0.451 104 I N -1.625 118.949 120.570 0.008 0.000 2.703 104 I HA -0.072 4.098 4.170 -0.000 0.000 0.259 104 I C 2.469 178.596 176.117 0.016 0.000 1.151 104 I CA 0.795 62.103 61.300 0.013 0.000 1.470 104 I CB -0.185 37.825 38.000 0.016 0.000 1.112 104 I HN 0.323 nan 8.210 nan 0.000 0.437 105 R N 0.915 121.421 120.500 0.010 0.000 2.096 105 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 105 R C 2.178 178.490 176.300 0.020 0.000 1.139 105 R CA 1.903 58.008 56.100 0.008 0.000 0.952 105 R CB -0.195 30.103 30.300 -0.003 0.000 0.854 105 R HN 0.415 nan 8.270 nan 0.000 0.436 106 Q N -0.088 119.722 119.800 0.016 0.000 2.119 106 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 106 Q C 2.196 178.210 176.000 0.022 0.000 0.972 106 Q CA 1.482 57.297 55.803 0.019 0.000 0.847 106 Q CB -0.000 28.745 28.738 0.012 0.000 0.903 106 Q HN 0.452 nan 8.270 nan 0.000 0.433 107 I N -0.008 120.573 120.570 0.019 0.000 2.315 107 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 107 I C 2.361 178.496 176.117 0.030 0.000 1.117 107 I CA 0.795 62.105 61.300 0.017 0.000 1.404 107 I CB -0.079 37.927 38.000 0.011 0.000 1.071 107 I HN 0.301 nan 8.210 nan 0.000 0.419 108 M N 0.226 119.853 119.600 0.045 0.000 2.098 108 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 108 M C 2.160 178.512 176.300 0.086 0.000 1.072 108 M CA 2.007 57.349 55.300 0.072 0.000 1.133 108 M CB -0.282 32.377 32.600 0.099 0.000 1.344 108 M HN 0.012 nan 8.290 nan 0.000 0.414 109 M N 0.478 120.128 119.600 0.083 0.000 2.080 109 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 109 M C 1.783 178.124 176.300 0.067 0.000 1.068 109 M CA 1.594 56.944 55.300 0.084 0.000 1.109 109 M CB -0.805 31.835 32.600 0.067 0.000 1.342 109 M HN 0.305 nan 8.290 nan 0.000 0.405 110 I N -0.239 120.362 120.570 0.052 0.000 2.208 110 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 110 I C 2.462 178.622 176.117 0.071 0.000 1.097 110 I CA 1.593 62.925 61.300 0.054 0.000 1.363 110 I CB -2.243 35.776 38.000 0.031 0.000 1.051 110 I HN 0.237 nan 8.210 nan 0.000 0.413 111 A N 0.809 123.661 122.820 0.053 0.000 1.930 111 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 111 A C 2.437 180.070 177.584 0.081 0.000 1.175 111 A CA 1.178 53.250 52.037 0.058 0.000 0.627 111 A CB -0.842 18.175 19.000 0.029 0.000 0.815 111 A HN 0.401 nan 8.150 nan 0.000 0.443 112 L N -0.891 120.371 121.223 0.065 0.000 2.046 112 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 112 L C 3.044 179.945 176.870 0.051 0.000 1.077 112 L CA 1.191 56.059 54.840 0.047 0.000 0.747 112 L CB -0.407 41.677 42.059 0.042 0.000 0.896 112 L HN 0.450 nan 8.230 nan 0.000 0.432 113 A N -1.125 121.736 122.820 0.068 0.000 1.898 113 A HA -0.234 4.086 4.320 -0.000 0.000 0.214 113 A C 2.064 179.686 177.584 0.062 0.000 1.183 113 A CA 1.299 53.369 52.037 0.054 0.000 0.622 113 A CB -0.759 18.274 19.000 0.056 0.000 0.824 113 A HN 0.474 nan 8.150 nan 0.000 0.444 114 H N 0.029 119.103 119.070 0.007 0.000 2.426 114 H HA -0.099 4.456 4.556 -0.001 0.000 0.298 114 H C 1.685 177.013 175.328 -0.000 0.000 1.107 114 H CA 1.952 58.002 56.048 0.004 0.000 1.298 114 H CB 0.187 29.952 29.762 0.005 0.000 1.377 114 H HN 0.166 nan 8.280 nan 0.000 0.519 115 K N 0.459 120.902 120.400 0.073 0.000 2.217 115 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 115 K C 0.826 177.401 176.600 -0.041 0.000 1.051 115 K CA 0.568 56.866 56.287 0.019 0.000 0.952 115 K CB 0.155 32.677 32.500 0.037 0.000 0.736 115 K HN 0.186 nan 8.250 nan 0.000 0.453 116 K N 2.536 122.912 120.400 -0.041 0.000 3.322 116 K HA -0.019 4.301 4.320 -0.000 0.000 0.291 116 K C -0.245 176.305 176.600 -0.084 0.000 1.131 116 K CA 0.215 56.473 56.287 -0.048 0.000 1.185 116 K CB -0.660 31.825 32.500 -0.025 0.000 1.338 116 K HN 0.482 nan 8.250 nan 0.000 0.380 117 E N 0.000 120.124 120.200 -0.127 0.000 2.725 117 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 117 E CA 0.000 56.307 56.400 -0.155 0.000 0.976 117 E CB 0.000 29.610 29.700 -0.149 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440